5-(2,2,2-trifluoroacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid

C8H6F3N3O3 — CID 167718120

IUPAC5-(2,2,2-trifluoroacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid
SMILESO=C(O)c1nc2c([nH]1)CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C8H6F3N3O3/c9-8(10,11)7(17)14-1-3-4(2-14)13-5(12-3)6(15)16/h1-2H2,(H,12,13)(H,15,16)
InChIKeyKWJQBMCSPRCNQP-UHFFFAOYSA-N
MW249.15 g/mol
LogP0.51
Rot. Bonds1

About 5-(2,2,2-trifluoroacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid

5-(2,2,2-trifluoroacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid (PubChem CID 167718120) has the molecular formula C8H6F3N3O3 and a molecular weight of 249.15 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,2,2-trifluoroacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid
PubChem CID167718120
Molecular FormulaC8H6F3N3O3
Molecular Weight249.15 g/mol
Exact Mass249.04
IUPAC Name5-(2,2,2-trifluoroacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid
SMILESO=C(O)c1nc2c([nH]1)CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C8H6F3N3O3/c9-8(10,11)7(17)14-1-3-4(2-14)13-5(12-3)6(15)16/h1-2H2,(H,12,13)(H,15,16)
InChIKeyKWJQBMCSPRCNQP-UHFFFAOYSA-N
XLogP0.51
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-(2,2,2-trifluoroacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid with MolForge

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Related Compounds

2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid
CID 68716927
tert-Butyl 2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5(1H)-carboxylate
CID 68717761
butyl 2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 172746852
5-(tert-Butoxycarbonyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylic acid
CID 129962845
5-hydroxy-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid
CID 118613810
5-tert-butyl 2-methyl 1H,4H,5H,6H-pyrrolo[3,4-d]imidazole-2,5-dicarboxylate
CID 118614423
2-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid
CID 174855699
3-Methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylic acid
CID 175566983
5-acetyl-1H,4H,5H,6H-pyrrolo[3,4-d]imidazole-2-carboxylic acid
CID 82400656
4-acetyl-5,6-dihydro-1H-pyrrolo[2,3-d]imidazole-2-carboxylic acid
CID 82400657
1H,4H,5H,6H-pyrrolo[3,4-d]imidazole-2-carboxylic acid
CID 147255358
methyl 1H,4H,5H,6H-pyrrolo[3,4-d]imidazole-2-carboxylate
CID 167739391

Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid?
The IUPAC name of 5-(2,2,2-trifluoroacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid (CID 167718120) is 5-(2,2,2-trifluoroacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid.
What is the SMILES notation for 5-(2,2,2-trifluoroacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid?
The canonical SMILES for 5-(2,2,2-trifluoroacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid is O=C(O)c1nc2c([nH]1)CN(C(=O)C(F)(F)F)C2.
What is the InChIKey of 5-(2,2,2-trifluoroacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid?
The InChIKey is KWJQBMCSPRCNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3O3/c9-8(10,11)7(17)14-1-3-4(2-14)13-5(12-3)6(15)16/h1-2H2,(H,12,13)(H,15,16).
What are the key properties of 5-(2,2,2-trifluoroacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid?
5-(2,2,2-trifluoroacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid has a molecular weight of 249.15 g/mol, XLogP of 0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid is sourced from PubChem (CID 167718120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).